4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole

C15H17N3O4S — CID 91630790

IUPAC4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
SMILESCn1cc(S(=O)(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1
InChIInChI=1S/C15H17N3O4S/c1-17-9-13(7-16-17)23(19,20)18-5-4-12(8-18)11-2-3-14-15(6-11)22-10-21-14/h2-3,6-7,9,12H,4-5,8,10H2,1H3
InChIKeyMNTKEYYDOYEXFM-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.33
Rot. Bonds3

About 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole

4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole (PubChem CID 91630790) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
PubChem CID91630790
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
SMILESCn1cc(S(=O)(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1
InChIInChI=1S/C15H17N3O4S/c1-17-9-13(7-16-17)23(19,20)18-5-4-12(8-18)11-2-3-14-15(6-11)22-10-21-14/h2-3,6-7,9,12H,4-5,8,10H2,1H3
InChIKeyMNTKEYYDOYEXFM-UHFFFAOYSA-N
XLogP1.33
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole (CID 91630790) is 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole is Cn1cc(S(=O)(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The InChIKey is MNTKEYYDOYEXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-17-9-13(7-16-17)23(19,20)18-5-4-12(8-18)11-2-3-14-15(6-11)22-10-21-14/h2-3,6-7,9,12H,4-5,8,10H2,1H3.
What are the key properties of 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole has a molecular weight of 335.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole is sourced from PubChem (CID 91630790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).